2,2-bis(4-chlorophenyl)ethanol (C14H12OCl2)
BMRB entry bmse000671
Entry DOI: doi:10.13018/BMSE000671
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000671.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000671.molAll files for
bmse000671Time Domain Data:
bmse000671.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C14 | C4 | 52.31 | 1 |
| C10 | C5 | 140.26 | 1 |
| C11 | C6 | 140.26 | 1 |
| C9 | C7 | 65.575 | 1 |
| C1 | C8 | 129.976 | 1 |
| C3 | C9 | 129.976 | 1 |
| C2 | C10 | 129.976 | 1 |
| C4 | C11 | 129.976 | 1 |
| C5 | C12 | 128.915 | 1 |
| C7 | C13 | 128.915 | 1 |
| C6 | C14 | 128.915 | 1 |
| C8 | C15 | 128.915 | 1 |
| C12 | C16 | 132.806 | 1 |
| C13 | C17 | 132.806 | 1 |
| H28 | H18 | 3.598 | 4 |
| H26 | H19 | 3.598 | 4 |
| H27 | H20 | 3.598 | 4 |
| H18 | H21 | 6.682 | 1 |
| H20 | H22 | 6.682 | 1 |
| H19 | H23 | 6.682 | 1 |
| H21 | H24 | 6.682 | 1 |
| H22 | H25 | 7.063 | 1 |
| H24 | H26 | 7.063 | 1 |
| H23 | H27 | 7.063 | 1 |
| H25 | H28 | 7.063 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000671/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000671/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000671/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000671/nmr/set01/spectra/HH_COSY.png)